[(3-chloropyridin-4-yl)methyl]({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine

• ChemBase ID: 418253
• Molecular Formular: C14H17ClN4
• Molecular Mass: 276.76458
• Monoisotopic Mass: 276.11417424
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1c(Cl)cncc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1ccncc1Cl
• InChI: InChI=1S/C14H17ClN4/c1-19(8-10-5-6-16-7-12(10)15)9-14-11-3-2-4-13(11)17-18-14/h5-7H,2-4,8-9H2,1H3,(H,17,18)
• InChIKey: GIEGEFSRCSXHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloropyridin-4-yl)methyl]({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine
• IUPAC Traditional name: [(3-chloropyridin-4-yl)methyl]({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine
• Synonyms: 1-(3-chloropyridin-4-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7443073
• LogD (pH = 7.4): 2.1734788
• Log P: 2.182923
• Molar Refractivity: 77.9391 cm^3
• Polarizability: 29.401655 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -2.28
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4